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January 28, 2026
C8H11N
Datos Químicos de C8H11N
ID
38701
Molecular Scaffold
div@@@RfUxRnxZjZjrDby@@
Molecular Formula
C8H11N
Elemental Composition %
C: 40%
H: 55%
O: 0%
N: 5%
Weight
121.182
Programa de Cálculo
G16
SMILES
C1[C@@H](C2)CC=C[C@@]22N[C@@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H11N/c1-2-6-4-7-8(3-1,5-6)9-7/h1,3,6-7,9H,2,4-5H2/t6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWUWXKCQVLCMSI-XLPZGREQSA-N